N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide

C18H23ClFN3O3 — CID 66975886

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
SMILESO=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(=O)N1CCCC1
InChIInChI=1S/C18H23ClFN3O3/c19-14-4-3-12(9-15(14)20)16-13(10-21-5-8-26-16)11-22-17(24)18(25)23-6-1-2-7-23/h3-4,9,13,16,21H,1-2,5-8,10-11H2,(H,22,24)/t13-,16-/m0/s1
InChIKeyXRIKKLQSNNRUGF-BBRMVZONSA-N
MW383.85 g/mol
LogP1.49
Rot. Bonds3

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide (PubChem CID 66975886) has the molecular formula C18H23ClFN3O3 and a molecular weight of 383.85 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
PubChem CID66975886
Molecular FormulaC18H23ClFN3O3
Molecular Weight383.85 g/mol
Exact Mass383.14
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
SMILESO=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(=O)N1CCCC1
InChIInChI=1S/C18H23ClFN3O3/c19-14-4-3-12(9-15(14)20)16-13(10-21-5-8-26-16)11-22-17(24)18(25)23-6-1-2-7-23/h3-4,9,13,16,21H,1-2,5-8,10-11H2,(H,22,24)/t13-,16-/m0/s1
InChIKeyXRIKKLQSNNRUGF-BBRMVZONSA-N
XLogP1.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide (CID 66975886) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide is O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(=O)N1CCCC1.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide?
The InChIKey is XRIKKLQSNNRUGF-BBRMVZONSA-N. The full InChI is InChI=1S/C18H23ClFN3O3/c19-14-4-3-12(9-15(14)20)16-13(10-21-5-8-26-16)11-22-17(24)18(25)23-6-1-2-7-23/h3-4,9,13,16,21H,1-2,5-8,10-11H2,(H,22,24)/t13-,16-/m0/s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide has a molecular weight of 383.85 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 66975886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).